# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 02:43:12 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(O)ccc1c2ccc3c([nH]nc3C(=O)Nc4ccc(C)nc4)c2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7GX  7GX  6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide  ligand  48  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7GX
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7GX  C4   C  CR16  0  -0.437   6.4138  -0.8530  -0.2690
 7GX  C7   C  CR16  0  -0.265   4.9208   0.9063   1.2273
 7GX  C6   C  CR16  0  -0.345   6.2980   0.9052   1.3652
 7GX  C9   C  CR6   0   0.030   2.7856   0.0782   0.2764
 7GX  C13  C  CR56  0   0.441   0.7566   1.1945  -0.2337
 7GX  C21  C  CR6   0   0.290  -5.0429  -0.0018   0.1179
 7GX  C8   C  CR6   0  -0.005   4.2661   0.0347   0.3589
 7GX  C26  C  CR16  0  -0.164  -6.0450   0.8996  -0.2503
 7GX  C1   C  CH3   0  -0.655   4.1462  -0.9902  -2.7565
 7GX  C3   C  CR6   0   0.115   5.0293  -0.8540  -0.4099
 7GX  C5   C  CR6   0   0.367   7.0542   0.0108   0.6138
 7GX  C10  C  CR16  0  -0.292   2.0227  -1.0241   0.7385
 7GX  C11  C  CR16  0  -0.322   0.6494  -1.0288   0.7144
 7GX  C12  C  CR56  0  -0.068  -0.0069   0.1049   0.2139
 7GX  C14  C  CR16  0  -0.330   2.1540   1.2032  -0.2110
 7GX  N15  N  NR15  0  -0.533  -0.1347   2.1265  -0.6578
 7GX  N16  N  N     0  -0.247  -1.3840   1.7282  -0.5205
 7GX  C17  C  CR5   0   0.073  -1.3507   0.5205  -0.0003
 7GX  O19  O  O     0  -0.459  -2.5355  -1.3396   0.8025
 7GX  N20  N  NH1   0  -0.760  -3.7247   0.4118  -0.0525
 7GX  C22  C  CR16  0  -0.204  -5.4531  -1.2362   0.6157
 7GX  C23  C  CR16  0  -0.327  -6.8123  -1.4850   0.7189
 7GX  C24  C  CR6   0   0.225  -7.7385  -0.5239   0.3322
 7GX  N25  N  N     0  -0.411  -7.3367   0.6519  -0.1500
 7GX  C27  C  CH3   0  -0.716  -9.2137  -0.7513   0.4584
 7GX  O28  O  OH1   0  -0.634   8.3926   0.0239   0.7737
 7GX  H1   H  HCR6  0   0.262   7.0047  -1.5382  -0.8695
 7GX  H2   H  HCR6  0   0.251   4.3345   1.5963   1.8220
 7GX  H3   H  HCR6  0   0.261   6.7839   1.5840   2.0551
 7GX  H4   H  HCR6  0   0.270  -5.7664   1.8716  -0.6495
 7GX  H5   H  HCH3  0   0.226   5.0672  -0.5688  -3.1608
 7GX  H6   H  HCH3  0   0.232   3.7219  -1.6564  -3.5084
 7GX  H7   H  HCH3  0   0.228   3.4424  -0.1716  -2.6031
 7GX  H8   H  HCH2  0   0.247   3.4745  -2.1759  -1.0957
 7GX  H9   H  HCH2  0   0.245   5.0784  -2.5854  -1.6530
 7GX  H10  H  HCR6  0   0.259   2.5483  -1.8843   1.1338
 7GX  H11  H  HCR6  0   0.258   0.0953  -1.8812   1.0794
 7GX  H12  H  HCR6  0   0.271   2.7183   2.0527  -0.5737
 7GX  H13  H  HNR5  0   0.427   0.0599   3.0353  -1.0483
 7GX  H14  H  HNH1  0   0.422  -3.6045   1.3269  -0.4663
 7GX  H15  H  HCR6  0   0.289  -4.7446  -1.9913   0.9142
 7GX  H16  H  HCR6  0   0.267  -7.1501  -2.4385   1.1029
 7GX  H17  H  HCH3  0   0.251  -9.6165  -0.2004   1.3109
 7GX  H18  H  HCH3  0   0.248  -9.7415  -0.4034  -0.4293
 7GX  H19  H  HCH3  0   0.243  -9.4460  -1.8044   0.6081
 7GX  H20  H  HOH1  0   0.474   8.8036  -0.6567   0.2289
 7GX  C18  C  C     0   0.522  -2.5838  -0.2324   0.2929
 7GX  C2   C  CH2   0  -0.526   4.4102  -1.7450  -1.4539

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7GX  O28  C5   single    1.348  0.020  1.348
 7GX  C6   C5   aromatic  1.392  0.020  1.392
 7GX  C6   C7   aromatic  1.384  0.020  1.384
 7GX  C5   C4   aromatic  1.391  0.020  1.391
 7GX  C7   C8   aromatic  1.394  0.020  1.394
 7GX  C4   C3   aromatic  1.392  0.020  1.392
 7GX  C10  C11  aromatic  1.374  0.020  1.374
 7GX  C10  C9   aromatic  1.418  0.020  1.418
 7GX  C8   C3   aromatic  1.401  0.020  1.401
 7GX  C8   C9   single    1.483  0.020  1.483
 7GX  C3   C2   single    1.506  0.020  1.506
 7GX  C11  C12  aromatic  1.402  0.020  1.402
 7GX  C9   C14  aromatic  1.379  0.020  1.379
 7GX  C2   C1   single    1.528  0.020  1.528
 7GX  O19  C18  double    1.220  0.020  1.220
 7GX  C12  C13  aromatic  1.404  0.020  1.404
 7GX  C12  C17  aromatic  1.423  0.020  1.423
 7GX  C14  C13  aromatic  1.398  0.020  1.398
 7GX  C26  N25  aromatic  1.319  0.020  1.319
 7GX  C26  C21  aromatic  1.397  0.020  1.397
 7GX  C18  C17  single    1.474  0.020  1.474
 7GX  C18  N20  single    1.355  0.020  1.355
 7GX  N25  C24  aromatic  1.333  0.020  1.333
 7GX  C13  N15  aromatic  1.358  0.020  1.358
 7GX  C17  N16  aromatic  1.315  0.020  1.315
 7GX  N20  C21  single    1.392  0.020  1.392
 7GX  C21  C22  aromatic  1.393  0.020  1.393
 7GX  C24  C27  single    1.498  0.020  1.498
 7GX  C24  C23  aromatic  1.390  0.020  1.390
 7GX  N15  N16  aromatic  1.318  0.020  1.318
 7GX  C22  C23  aromatic  1.386  0.020  1.386
 7GX  C4   H1   single    0.930  0.020  1.080
 7GX  C7   H2   single    0.930  0.020  1.080
 7GX  C6   H3   single    0.930  0.020  1.080
 7GX  C26  H4   single    0.930  0.020  1.080
 7GX  C1   H5   single    0.970  0.020  1.090
 7GX  C1   H6   single    0.970  0.020  1.090
 7GX  C1   H7   single    0.970  0.020  1.090
 7GX  C2   H8   single    0.970  0.020  1.090
 7GX  C2   H9   single    0.970  0.020  1.090
 7GX  C10  H10  single    0.930  0.020  1.080
 7GX  C11  H11  single    0.930  0.020  1.080
 7GX  C14  H12  single    0.930  0.020  1.080
 7GX  N15  H13  single    0.860  0.020  1.020
 7GX  N20  H14  single    0.860  0.020  1.020
 7GX  C22  H15  single    0.930  0.020  1.080
 7GX  C23  H16  single    0.930  0.020  1.080
 7GX  C27  H17  single    0.970  0.020  1.090
 7GX  C27  H18  single    0.970  0.020  1.090
 7GX  C27  H19  single    0.970  0.020  1.090
 7GX  O28  H20  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7GX  H1   C4   C5   119.49  3.000
 7GX  H1   C4   C3   119.00  3.000
 7GX  C5   C4   C3   121.51  3.000
 7GX  H2   C7   C8   119.08  3.000
 7GX  H2   C7   C6   118.97  3.000
 7GX  C8   C7   C6   121.94  3.000
 7GX  H3   C6   C5   120.20  3.000
 7GX  H3   C6   C7   120.62  3.000
 7GX  C5   C6   C7   119.17  3.000
 7GX  C14  C9   C10  120.19  3.000
 7GX  C14  C9   C8   120.04  3.000
 7GX  C10  C9   C8   119.74  3.000
 7GX  N15  C13  C14  131.09  3.000
 7GX  N15  C13  C12  105.99  3.000
 7GX  C14  C13  C12  122.92  3.000
 7GX  C22  C21  N20  125.88  3.000
 7GX  C22  C21  C26  117.05  3.000
 7GX  N20  C21  C26  117.07  3.000
 7GX  C3   C8   C9   122.12  3.000
 7GX  C9   C8   C7   119.03  3.000
 7GX  C3   C8   C7   118.86  3.000
 7GX  H4   C26  N25  116.54  3.000
 7GX  H4   C26  C21  119.33  3.000
 7GX  N25  C26  C21  124.13  3.000
 7GX  H7   C1   H6   107.73  3.000
 7GX  H7   C1   H5   107.89  3.000
 7GX  H6   C1   H5   108.00  3.000
 7GX  H7   C1   C2   111.24  3.000
 7GX  H6   C1   C2   110.68  3.000
 7GX  H5   C1   C2   111.15  3.000
 7GX  C2   C3   C8   122.13  3.000
 7GX  C2   C3   C4   118.67  3.000
 7GX  C8   C3   C4   119.07  3.000
 7GX  O28  C5   C6   117.99  3.000
 7GX  C6   C5   C4   119.44  3.000
 7GX  O28  C5   C4   122.57  3.000
 7GX  H10  C10  C11  119.28  3.000
 7GX  H10  C10  C9   118.39  3.000
 7GX  C11  C10  C9   122.34  3.000
 7GX  H11  C11  C12  121.23  3.000
 7GX  H11  C11  C10  120.64  3.000
 7GX  C12  C11  C10  118.13  3.000
 7GX  C17  C12  C11  137.04  3.000
 7GX  C17  C12  C13  103.83  3.000
 7GX  C11  C12  C13  119.13  3.000
 7GX  H12  C14  C13  121.38  3.000
 7GX  H12  C14  C9   121.32  3.000
 7GX  C13  C14  C9   117.29  3.000
 7GX  H13  N15  N16  119.71  3.000
 7GX  H13  N15  C13  127.82  3.000
 7GX  N16  N15  C13  112.47  3.000
 7GX  C17  N16  N15  107.13  3.000
 7GX  N16  C17  C12  110.58  3.000
 7GX  N16  C17  C18  121.76  3.000
 7GX  C12  C17  C18  127.65  3.000
 7GX  H14  N20  C18  115.75  3.000
 7GX  H14  N20  C21  115.56  3.000
 7GX  C18  N20  C21  128.67  3.000
 7GX  H15  C22  C23  119.90  3.000
 7GX  H15  C22  C21  121.76  3.000
 7GX  C23  C22  C21  118.34  3.000
 7GX  H16  C23  C24  120.01  3.000
 7GX  H16  C23  C22  119.40  3.000
 7GX  C24  C23  C22  120.59  3.000
 7GX  C27  C24  N25  117.47  3.000
 7GX  C27  C24  C23  121.87  3.000
 7GX  N25  C24  C23  120.66  3.000
 7GX  C24  N25  C26  119.23  3.000
 7GX  H19  C27  H18  108.51  3.000
 7GX  H19  C27  H17  107.57  3.000
 7GX  H18  C27  H17  107.23  3.000
 7GX  H19  C27  C24  111.63  3.000
 7GX  H18  C27  C24  111.10  3.000
 7GX  H17  C27  C24  110.63  3.000
 7GX  H20  O28  C5   110.46  3.000
 7GX  N20  C18  O19  124.85  3.000
 7GX  N20  C18  C17  114.25  3.000
 7GX  O19  C18  C17  120.90  3.000
 7GX  H9   C2   H8   106.31  3.000
 7GX  H9   C2   C3   109.29  3.000
 7GX  H8   C2   C3   111.03  3.000
 7GX  H9   C2   C1   109.29  3.000
 7GX  H8   C2   C1   109.08  3.000
 7GX  C3   C2   C1   111.70  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7GX  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 7GX  CONST_02  C7   C8   C3   C4     0.00   0.0  0
 7GX  CONST_03  C9   C8   C3   C4   180.00   0.0  0
 7GX  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 7GX  CONST_07  C3   C8   C7   C6     0.00   0.0  0
 7GX  CONST_08  C9   C8   C7   C6   180.00   0.0  0
 7GX  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 7GX  CONST_10  C12  C13  C14  C9     0.00   0.0  0
 7GX  CONST_11  N15  C13  C14  C9   180.00   0.0  0
 7GX  CONST_12  C10  C11  C12  C13    0.00   0.0  0
 7GX  CONST_13  N16  C17  C12  C13    0.00   0.0  0
 7GX  CONST_14  C10  C9   C14  C13    0.00   0.0  0
 7GX  CONST_15  C8   C9   C14  C13  180.00   0.0  0
 7GX  CONST_16  C17  N16  N15  C13    0.00   0.0  0
 7GX  CONST_17  C24  N25  C26  C21    0.00   0.0  0
 7GX  CONST_18  C24  C23  C22  C21    0.00   0.0  0
 7GX  CONST_19  C5   C6   C7   C8     0.00   0.0  0
 7GX  CONST_20  C5   C4   C3   C8     0.00   0.0  0
 7GX  CONST_21  C11  C10  C9   C8   180.00   0.0  0
 7GX  CONST_22  C23  C24  N25  C26    0.00   0.0  0
 7GX  CONST_23  C23  C22  C21  C26    0.00   0.0  0
 7GX  CONST_26  C17  C12  C11  C10  180.00   0.0  0
 7GX  CONST_27  C14  C9   C10  C11    0.00   0.0  0
 7GX  CONST_28  C14  C13  C12  C11    0.00   0.0  0
 7GX  CONST_29  N15  C13  C12  C11  180.00   0.0  0
 7GX  CONST_30  N16  C17  C12  C11  180.00   0.0  0
 7GX  CONST_31  N16  N15  C13  C12    0.00   0.0  0
 7GX  CONST_32  N15  N16  C17  C12    0.00   0.0  0
 7GX  CONST_33  C17  C12  C13  C14  180.00   0.0  0
 7GX  CONST_34  N16  N15  C13  C14  180.00   0.0  0
 7GX  CONST_35  C17  C12  C13  N15    0.00   0.0  0
 7GX  CONST_36  N25  C26  C21  C22    0.00   0.0  0
 7GX  CONST_37  N25  C24  C23  C22    0.00   0.0  0
 7GX  CONST_38  O28  C5   C6   C7   180.00   0.0  0
 7GX  CONST_39  C2   C3   C8   C7   180.00   0.0  0
 7GX  CONST_40  C2   C3   C8   C9     0.00   0.0  0
 7GX  CONST_41  C18  C17  C12  C13  180.00   0.0  0
 7GX  CONST_42  C11  C12  C17  C18    0.00   0.0  0
 7GX  CONST_43  N15  N16  C17  C18  180.00   0.0  0
 7GX  CONST_44  C27  C24  N25  C26  180.00   0.0  0
 7GX  CONST_45  C5   C4   C3   C2   180.00   0.0  0
 7GX  CONST_46  O28  C5   C4   C3   180.00   0.0  0
 7GX  CONST_47  N25  C26  C21  N20  180.00   0.0  0
 7GX  CONST_48  C23  C22  C21  N20  180.00   0.0  0
 7GX  CONST_49  C27  C24  C23  C22  180.00   0.0  0
 7GX  CONST_50  H3   C6   C5   C4   180.00   0.0  0
 7GX  CONST_51  H1   C4   C5   C6   180.00   0.0  0
 7GX  CONST_52  H11  C11  C10  C9   180.00   0.0  0
 7GX  CONST_53  H2   C7   C8   C9     0.00   0.0  0
 7GX  CONST_54  H16  C23  C22  C21  180.00   0.0  0
 7GX  CONST_55  H10  C10  C9   C8     0.00   0.0  0
 7GX  CONST_56  H12  C14  C9   C8     0.00   0.0  0
 7GX  CONST_57  H15  C22  C21  C26  180.00   0.0  0
 7GX  CONST_58  H13  N15  C13  C12  180.00   0.0  0
 7GX  CONST_59  H4   C26  C21  C22  180.00   0.0  0
 7GX  CONST_60  C17  C18  N20  C21  180.00   0.0  0
 7GX  CONST_61  C26  C21  N20  C18  180.00   0.0  0
 7GX  CONST_62  C22  C21  N20  C18    0.00   0.0  0
 7GX  CONST_63  H14  N20  C21  C26    0.00   0.0  0
 7GX  CONST_64  O19  C18  N20  C21    0.00   0.0  0
 7GX  Var_01    C1   C2   C3   C4   -95.66  30.0  2
 7GX  Var_02    O19  C18  C17  C12    1.52  30.0  2
 7GX  Var_03    H17  C27  C24  C23  103.94  30.0  2
 7GX  Var_04    H5   C1   C2   C3    58.54  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7GX  plan-1  C4   0.020
 7GX  plan-1  C7   0.020
 7GX  plan-1  C6   0.020
 7GX  plan-1  C9   0.020
 7GX  plan-1  C8   0.020
 7GX  plan-1  C3   0.020
 7GX  plan-1  C5   0.020
 7GX  plan-1  O28  0.020
 7GX  plan-1  H1   0.020
 7GX  plan-1  H2   0.020
 7GX  plan-1  H3   0.020
 7GX  plan-1  C2   0.020
 7GX  plan-2  C21  0.020
 7GX  plan-2  C26  0.020
 7GX  plan-2  N20  0.020
 7GX  plan-2  C22  0.020
 7GX  plan-2  C23  0.020
 7GX  plan-2  C24  0.020
 7GX  plan-2  N25  0.020
 7GX  plan-2  C27  0.020
 7GX  plan-2  H4   0.020
 7GX  plan-2  H15  0.020
 7GX  plan-2  H16  0.020
 7GX  plan-3  C9   0.020
 7GX  plan-3  C13  0.020
 7GX  plan-3  C8   0.020
 7GX  plan-3  C10  0.020
 7GX  plan-3  C11  0.020
 7GX  plan-3  C12  0.020
 7GX  plan-3  C14  0.020
 7GX  plan-3  N15  0.020
 7GX  plan-3  N16  0.020
 7GX  plan-3  C17  0.020
 7GX  plan-3  H10  0.020
 7GX  plan-3  H11  0.020
 7GX  plan-3  H12  0.020
 7GX  plan-3  H13  0.020
 7GX  plan-3  C18  0.020
 7GX  plan-4  C21  0.020
 7GX  plan-4  C17  0.020
 7GX  plan-4  O19  0.020
 7GX  plan-4  N20  0.020
 7GX  plan-4  H14  0.020
 7GX  plan-4  C18  0.020

